PUBCHEM-ZINC06096535

MMsINC code: MMs03542639

• Type: Ionized
• Formula: C₂₃H₂₆N₃O₄-
• SMILES: O=C(NC(Cc1ccccc1)CNCC(=O)N1CCCC1C(=O)[O-])c1ccccc1
• InChI: InChI=1/C23H27N3O4/c27-21(26-13-7-12-20(26)23(29)30)16-24-15-19(14-17-8-3-1-4-9-17)25-22(28)18-10-5-2-6-11-18/h1-6,8-11,19-20,24H,7,12-16H2,(H,25,28)(H,29,30)/p-1/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=106.348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.478 g/mol
• logS: -4.00257
• SlogP: 0.35817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0483697
• Sterimol/B1: 2.87367
• Sterimol/B2: 3.22916
• Sterimol/B3: 4.02915
• Sterimol/B4: 9.32471
• Sterimol/L: 18.2552

Surface and Volume Properties

• Accessible surface: 707.408
• Positive charged surface: 432.299
• Negative charged surface: 275.109
• Volume: 403
• Hydrophobic surface: 564.331
• Hydrophilic surface: 143.077

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1